Summary

IMPPAT Phytochemical identifier: IMPHY014316

Phytochemical name: 1beta-Hydroxycostic acid

Synonymous chemical names:
1β-hydroxycostic acid

External chemical identifiers:
CID:14633051, ZINC:ZINC000095912002

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Chemical structure information

SMILES:
C=C1CC[C@H]([C@]2([C@H]1C[C@@H](CC2)C(=C)C(=O)O)C)O

InChI:
InChI=1S/C15H22O3/c1-9-4-5-13(16)15(3)7-6-11(8-12(9)15)10(2)14(17)18/h11-13,16H,1-2,4-8H2,3H3,(H,17,18)/t11-,12+,13-,15-/m1/s1

InChIKey:
GQPJZGWMHPSVIQ-QVHKTLOISA-N

DeepSMILES:
C=CCC[C@H][C@][C@H]6C[C@@H]CC6))C=C)C=O)O))))))C))O

Functional groups:
C=C(C)C, C=C(C)C(=O)O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC2CCCCC12

Scaffold Graph/Node level:
CC1CCCC2CCCCC12

Scaffold Graph level:
CC1CCCC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Eudesmane sesquiterpenoids

NP-Likeness score: 3.156

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Chemical structure download